[4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine

C20H27NO2 — CID 22684437

IUPAC[4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine
SMILESCCC(C)(C)c1ccc(OCCOc2ccc(CN)cc2)cc1
InChIInChI=1S/C20H27NO2/c1-4-20(2,3)17-7-11-19(12-8-17)23-14-13-22-18-9-5-16(15-21)6-10-18/h5-12H,4,13-15,21H2,1-3H3
InChIKeyMGTWBQUCKLPZLP-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.29
Rot. Bonds8

About [4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine

[4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine (PubChem CID 22684437) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is [4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine
PubChem CID22684437
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name[4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine
SMILESCCC(C)(C)c1ccc(OCCOc2ccc(CN)cc2)cc1
InChIInChI=1S/C20H27NO2/c1-4-20(2,3)17-7-11-19(12-8-17)23-14-13-22-18-9-5-16(15-21)6-10-18/h5-12H,4,13-15,21H2,1-3H3
InChIKeyMGTWBQUCKLPZLP-UHFFFAOYSA-N
XLogP4.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethanamine
CID 28749749
[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]methanamine
CID 66259187
4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224
[4-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine
CID 20985841
2-[2-[2-[2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 71322665
3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol
CID 106811541
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
CID 154085988
[4-[2-(2-butoxyethoxy)ethoxy]phenyl]methanamine
CID 43254346
1-[4-(2-methylbutan-2-yl)phenoxy]propan-2-amine
CID 16786972
dimethyl-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]azanium
CID 2182202
N,N-dimethyl-4-[4-(2-methylbutan-2-yl)phenoxy]butan-1-amine
CID 2182203

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine?
The IUPAC name of [4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine (CID 22684437) is [4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine.
What is the SMILES notation for [4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine?
The canonical SMILES for [4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine is CCC(C)(C)c1ccc(OCCOc2ccc(CN)cc2)cc1.
What is the InChIKey of [4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine?
The InChIKey is MGTWBQUCKLPZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-20(2,3)17-7-11-19(12-8-17)23-14-13-22-18-9-5-16(15-21)6-10-18/h5-12H,4,13-15,21H2,1-3H3.
What are the key properties of [4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine?
[4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine has a molecular weight of 313.44 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine is sourced from PubChem (CID 22684437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).